Molecular engineering of organic semiconductors provides a virtually unlimited number of possible structures, yet only a handful of combinations lead to state-of-the-art efficiencies in photovoltaic applications. Thus, design rules that guide material development are needed. One such design principle is that in a bulk heterojunction consisting of an electron donor and lower bandgap acceptor an offset (ΔIE) of at least 0.45 eV is required between both materials ionization energies to overcome energy level bending at the donor–acceptor interface, in turn maximizing the charge separation yield and the cell's internal quantum efficiency. The present work studies energy losses associated with ΔIE and, based on 24 blends, finds that losses are minimal up to a ΔIE of 0.6 eV. Electroluminescence spectroscopy shows that low energy losses are achieved when the charge transfer state energy (ECT) is similar to the acceptor's optical bandgap (EgA). Further ΔIE increase lowers ECT with respect to EgA, thus decreasing VOC. Within that 0.45–0.6 eV ΔIE sweet range, the fill factor FF, hence the power conversion efficiency, increases only marginally as the FF is often already close to maximal for ΔIE = 0.45 eV. The results are extended to 76 binary and ternary blends.
Bibliographical noteFunding Information:
The authors acknowledge the support of the King Abdullah University of Science and Technology (KAUST) Office of Sponsored Research (OSR) under Award No. CCF‐3079.
© 2023 The Authors. Advanced Materials Interfaces published by Wiley-VCH GmbH.
- design rules
- energy losses
- molecule performances predictability
- organic photovoltaics
- quantum efficiency
ASJC Scopus subject areas
- Mechanics of Materials
- Mechanical Engineering